(7R,8aS)-7-(cyclopropylmethoxy)-2-(5-ethylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid

C19H27F3N4O3 — CID 155827622

IUPAC(7R,8aS)-7-(cyclopropylmethoxy)-2-(5-ethylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CCN3C[C@H](OCC4CC4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O.C2HF3O2/c1-2-13-8-18-17(19-9-13)21-6-5-20-11-16(7-15(20)10-21)22-12-14-3-4-14;3-2(4,5)1(6)7/h8-9,14-16H,2-7,10-12H2,1H3;(H,6,7)/t15-,16+;/m0./s1
InChIKeyLYLBXIWUZNKOGM-IDVLALEDSA-N
MW416.44 g/mol
LogP2.36
Rot. Bonds5

About (7R,8aS)-7-(cyclopropylmethoxy)-2-(5-ethylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid

(7R,8aS)-7-(cyclopropylmethoxy)-2-(5-ethylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 155827622) has the molecular formula C19H27F3N4O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is (7R,8aS)-7-(cyclopropylmethoxy)-2-(5-ethylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(7R,8aS)-7-(cyclopropylmethoxy)-2-(5-ethylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID155827622
Molecular FormulaC19H27F3N4O3
Molecular Weight416.44 g/mol
Exact Mass416.20
IUPAC Name(7R,8aS)-7-(cyclopropylmethoxy)-2-(5-ethylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CCN3C[C@H](OCC4CC4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O.C2HF3O2/c1-2-13-8-18-17(19-9-13)21-6-5-20-11-16(7-15(20)10-21)22-12-14-3-4-14;3-2(4,5)1(6)7/h8-9,14-16H,2-7,10-12H2,1H3;(H,6,7)/t15-,16+;/m0./s1
InChIKeyLYLBXIWUZNKOGM-IDVLALEDSA-N
XLogP2.36
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7R,8aS)-7-(cyclopropylmethoxy)-2-(5-ethylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(7R,8aR)-7-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 125186009
(4R,4aS,7aS)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127021817
(4aR,7aS)-6-(cyclopropylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127021824
(3S,3aS,7aR)-1-(cyclopropylmethyl)-N-methyl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021837
(4aR,7aR)-4-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127022553
(4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127022731
(4aR,7aS)-6-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127023188
(4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-(3-methylbutyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127023282
(4aR,7aS)-6-(cyclohexylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127023462
(4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127023683
[(3R,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid
CID 127023886
(7R,8aS)-7-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97458354

Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-(cyclopropylmethoxy)-2-(5-ethylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (7R,8aS)-7-(cyclopropylmethoxy)-2-(5-ethylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (CID 155827622) is (7R,8aS)-7-(cyclopropylmethoxy)-2-(5-ethylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (7R,8aS)-7-(cyclopropylmethoxy)-2-(5-ethylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (7R,8aS)-7-(cyclopropylmethoxy)-2-(5-ethylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is CCc1cnc(N2CCN3C[C@H](OCC4CC4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (7R,8aS)-7-(cyclopropylmethoxy)-2-(5-ethylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is LYLBXIWUZNKOGM-IDVLALEDSA-N. The full InChI is InChI=1S/C17H26N4O.C2HF3O2/c1-2-13-8-18-17(19-9-13)21-6-5-20-11-16(7-15(20)10-21)22-12-14-3-4-14;3-2(4,5)1(6)7/h8-9,14-16H,2-7,10-12H2,1H3;(H,6,7)/t15-,16+;/m0./s1.
What are the key properties of (7R,8aS)-7-(cyclopropylmethoxy)-2-(5-ethylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
(7R,8aS)-7-(cyclopropylmethoxy)-2-(5-ethylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 416.44 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-(cyclopropylmethoxy)-2-(5-ethylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).